1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol

C23H31NO3 — CID 45172905

IUPAC1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
SMILESCOc1ccc(CN2CCOc3ccc(C(O)C(C)C)cc3C2)c(C)c1C
InChIInChI=1S/C23H31NO3/c1-15(2)23(25)18-6-9-22-20(12-18)14-24(10-11-27-22)13-19-7-8-21(26-5)17(4)16(19)3/h6-9,12,15,23,25H,10-11,13-14H2,1-5H3
InChIKeyWGTZLUZDOSABRD-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.40
Rot. Bonds5

About 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol

1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol (PubChem CID 45172905) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
PubChem CID45172905
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
SMILESCOc1ccc(CN2CCOc3ccc(C(O)C(C)C)cc3C2)c(C)c1C
InChIInChI=1S/C23H31NO3/c1-15(2)23(25)18-6-9-22-20(12-18)14-24(10-11-27-22)13-19-7-8-21(26-5)17(4)16(19)3/h6-9,12,15,23,25H,10-11,13-14H2,1-5H3
InChIKeyWGTZLUZDOSABRD-UHFFFAOYSA-N
XLogP4.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol (CID 45172905) is 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol is COc1ccc(CN2CCOc3ccc(C(O)C(C)C)cc3C2)c(C)c1C.
What is the InChIKey of 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol?
The InChIKey is WGTZLUZDOSABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15(2)23(25)18-6-9-22-20(12-18)14-24(10-11-27-22)13-19-7-8-21(26-5)17(4)16(19)3/h6-9,12,15,23,25H,10-11,13-14H2,1-5H3.
What are the key properties of 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol?
1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol has a molecular weight of 369.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 45172905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).